CID 493846

3-acetoxy-4-(acetylamino)-5-nitrobenzoic acid

Structural Information

Molecular Formula
C11H10N2O7
SMILES
CC(=O)NC1=C(C=C(C=C1OC(=O)C)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C11H10N2O7/c1-5(14)12-10-8(13(18)19)3-7(11(16)17)4-9(10)20-6(2)15/h3-4H,1-2H3,(H,12,14)(H,16,17)
InChIKey
GYXSFLQTJJYBDM-UHFFFAOYSA-N
Compound name
4-acetamido-3-acetyloxy-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

282.0488 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.05608 154.8
[M+Na]+ 305.03802 160.9
[M-H]- 281.04152 157.7
[M+NH4]+ 300.08262 168.6
[M+K]+ 321.01196 156.6
[M+H-H2O]+ 265.04606 152.9
[M+HCOO]- 327.04700 177.9
[M+CH3COO]- 341.06265 193.1
[M+Na-2H]- 303.02347 158.1
[M]+ 282.04825 155.5
[M]- 282.04935 155.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe